REMARK Name = BDB020296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.772 -1.929 0.417 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.608 -1.834 0.568 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.332 -0.593 0.934 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.671 -0.902 1.633 0.00 0.00 +0.143 C ATOM 5 N LIG 1 3.522 -1.795 0.847 0.00 0.00 -0.263 N ATOM 6 C LIG 1 4.871 -1.512 0.714 0.00 0.00 +0.408 C ATOM 7 O LIG 1 5.435 -0.620 1.340 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.850 -2.814 0.037 0.00 0.00 +0.130 C ATOM 9 C LIG 1 1.402 -3.063 0.476 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.318 -3.032 0.313 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.575 0.289 -0.312 0.00 0.00 +0.235 C ATOM 12 N LIG 1 2.095 1.535 -0.043 0.00 0.00 -0.309 N ATOM 13 H LIG 1 2.095 1.889 0.905 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.306 -0.074 -1.457 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.310 2.488 -1.106 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 3.096 3.629 -0.550 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.296 5.016 0.063 0.00 0.00 -0.100 S ATOM 18 C LIG 1 3.775 5.758 0.489 0.00 0.00 +0.045 A ATOM 19 C LIG 1 4.859 4.970 0.172 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.467 3.740 -0.428 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.611 -0.610 0.412 0.00 0.00 +0.144 C BRANCH 21 25 ATOM 22 N LIG 1 -5.007 -2.169 -1.909 0.00 0.00 -0.181 NA ATOM 23 C LIG 1 -4.496 -2.780 -0.653 0.00 0.00 +0.109 C ATOM 24 C LIG 1 -3.981 -1.715 0.308 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -2.959 -0.763 -0.347 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -2.734 -1.111 -1.832 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -4.068 -1.220 -2.564 0.00 0.00 +0.109 C BRANCH 22 28 ATOM 28 S LIG 1 -6.652 -1.728 -1.895 0.00 0.00 +0.032 S ATOM 29 O LIG 1 -7.401 -2.811 -1.295 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -6.739 -0.380 -1.375 0.00 0.00 -0.158 OA BRANCH 28 32 ATOM 31 C LIG 1 -8.499 -1.436 -3.893 0.00 0.00 +0.029 C ATOM 32 C LIG 1 -7.026 -1.702 -3.647 0.00 0.00 +0.182 C ENDBRANCH 28 32 ENDBRANCH 22 28 ENDBRANCH 21 25 BRANCH 21 33 ATOM 33 N LIG 1 -1.749 -0.168 1.821 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -2.272 -0.880 2.334 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -2.377 1.144 2.032 0.00 0.00 +0.054 C ATOM 36 C LIG 1 -2.447 1.381 3.552 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -3.039 2.748 3.891 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -2.272 3.873 3.207 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.199 3.658 1.701 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -1.610 2.292 1.352 0.00 0.00 +0.019 C ENDBRANCH 33 35 ENDBRANCH 21 33 ENDBRANCH 1 21 BRANCH 6 41 ATOM 41 O LIG 1 5.492 -2.347 -0.208 0.00 0.00 -0.410 OA BRANCH 41 42 ATOM 42 C LIG 1 6.815 -1.983 -0.474 0.00 0.00 +0.151 A ATOM 43 C LIG 1 7.119 -0.960 -1.378 0.00 0.00 +0.083 A ATOM 44 CL LIG 1 5.883 -0.071 -2.193 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 8.454 -0.655 -1.643 0.00 0.00 +0.024 A ATOM 46 C LIG 1 9.473 -1.379 -1.016 0.00 0.00 +0.002 A ATOM 47 C LIG 1 9.160 -2.411 -0.128 0.00 0.00 +0.004 A ATOM 48 C LIG 1 7.827 -2.721 0.141 0.00 0.00 +0.048 A ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 11